
Supporting information
![]() | Crystallographic Information File (CIF) https://doi.org/10.1107/S0108767309015566/sh5086sup1.cif |
![]() | Structure factor file (CIF format) https://doi.org/10.1107/S0108767309015566/sh5086sup2.hkl |
Data collection: Enraf Nonius CAD-4; cell refinement: Enraf Nonius CAD-4; data reduction: JANA2000; program(s) used to refine structure: MOLLYN; molecular graphics: MOLLYN.
H2Li2O5S | F(000) = 128 |
Mr = 127.96 | Mo Kα radiation, λ = 0.71073 Å |
Monoclinic, P21 | Cell parameters from 25 reflections |
a = 5.4484 (2) Å | θ = 18–26° |
b = 4.8339 (2) Å | µ = 0.68 mm−1 |
c = 8.1407 (2) Å | T = 90 K |
β = 107.191 (2)° | Sphere, colorless |
V = 204.82 Å3 | 0.24 × 0.24 × 0.24 × 0.12 (radius) mm |
Z = 2 |
Enraf Nonius CAD-4 diffractometer | 3930 independent reflections |
Radiation source: fine-focus sealed tube | 3865 reflections with > 3σ(I) |
Graphite monochromator | Rint = 0.028 |
profile data from ω/2θ scans | θmax = 58.5°, θmin = 4.0° |
Absorption correction: for a sphere Spherical absorption correction with JANA2000, V. Petricek and M. Dusek, (Institute of Physics, Praha, Czech Republic, 2000), The crystallographic computing system JANA2000 | h = −12→12 |
Tmin = 0.901, Tmax = 0.901 | k = −11→11 |
7853 measured reflections | l = −19→19 |
Refinement on F | 1 restraint |
R[F2 > 2σ(F2)] = 0.014 | Only H-atom coordinates refined |
wR(F2) = 0.018 | Weighting scheme based on measured s.u.'s |
S = 5.18 | |
3865 reflections | Extinction correction: B-C type 1 Lorentzian isotropic |
127 parameters | Absolute structure: Karppinen et al., 1986, J. Phys. Chem. 85, 5521-5227 |
H2Li2O5S | V = 204.82 Å3 |
Mr = 127.96 | Z = 2 |
Monoclinic, P21 | Mo Kα radiation |
a = 5.4484 (2) Å | µ = 0.68 mm−1 |
b = 4.8339 (2) Å | T = 90 K |
c = 8.1407 (2) Å | 0.24 × 0.24 × 0.24 × 0.12 (radius) mm |
β = 107.191 (2)° |
Enraf Nonius CAD-4 diffractometer | 3930 independent reflections |
Absorption correction: for a sphere Spherical absorption correction with JANA2000, V. Petricek and M. Dusek, (Institute of Physics, Praha, Czech Republic, 2000), The crystallographic computing system JANA2000 | 3865 reflections with > 3σ(I) |
Tmin = 0.901, Tmax = 0.901 | Rint = 0.028 |
7853 measured reflections |
R[F2 > 2σ(F2)] = 0.014 | 127 parameters |
wR(F2) = 0.018 | 1 restraint |
S = 5.18 | Only H-atom coordinates refined |
3865 reflections | Absolute structure: Karppinen et al., 1986, J. Phys. Chem. 85, 5521-5227 |
Refinement. Refinement of F against ALL reflections. The conventional R-factor, R, the weighted R-factor, wR, and goodness of fit,S, are based on F. The threshold expression of I > σ(I) is used to choose the reflections for refinement and for calculating R-factors(gt) etc. |
x | y | z | Biso*/Beq | Occ. (<1) | |
Li(1) | 0.30339 (16) | 0.4964 (2) | 0.99293 (11) | ||
Li(2) | 0.56016 (17) | 0.4888 (2) | 0.39517 (11) | ||
S | 0.29250 (1) | 0 | 0.20806 (1) | ||
O(1) | 0.02096 (6) | 0.07358 (8) | 0.17099 (5) | ||
O(2) | 0.43702 (6) | 0.11091 (6) | 0.37855 (4) | ||
O(3) | 0.39822 (6) | 0.12064 (6) | 0.07650 (4) | ||
O(4) | 0.32514 (6) | −0.30371 (6) | 0.20988 (4) | ||
O(5) | 0.91357 (8) | 0.46525 (8) | 0.40340 (6) | ||
H(1) | 0.963 (4) | 0.401 (6) | 0.327 (3) | ||
H(2) | 0.996 (5) | 0.603 (6) | 0.438 (3) | ||
DUM1 | 0.00076 | 0.77350 | 1.04600 | 0.0 | |
DUM2 | 0.42000 | 0.32050 | 1.29350 | 0.0 | |
DUM3 | 0.20200 | 0.31840 | 0.19330 | 0.0 | |
DUM4 | 0.79040 | 0.08740 | 0.38680 | 0.0 | |
DUM5 | 0.16550 | 0.18450 | 0.34150 | 0.0 | |
DUM6 | 0.12670 | 0.19420 | 0.03940 | 0.0 | |
DUM7 | 0.61690 | 0.07720 | 0.37200 | 0.0 | |
DUM8 | 0.55730 | 0.61090 | 0.16890 | 0.0 | |
DUM9 | 0.00500 | 0.62060 | 0.06230 | 0.0 | |
DUM10 | 0.06840 | −0.29600 | −0.19240 | 0.0 | |
DUM11 | 0.88240 | 0.26200 | 0.29190 | 0.0 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Li(1) | 0.00883 (19) | 0.0083 (2) | 0.00831 (8) | 0.0006 (5) | 0.0029 (2) | 0.0013 (3) |
Li(2) | 0.00875 (19) | 0.0083 (3) | 0.00824 (8) | 0.0004 (5) | 0.0020 (2) | 0.0006 (3) |
S | 0.00396 (2) | 0.00293 (2) | 0.00316 (1) | 0.00020 (3) | 0.00114 (2) | 0.00008 (2) |
O(1) | 0.00404 (7) | 0.00944 (9) | 0.00746 (3) | 0.00117 (13) | 0.00110 (8) | −0.00109 (9) |
O(2) | 0.00756 (6) | 0.00560 (6) | 0.00415 (2) | −0.001232 (10) | 0.00033 (6) | −0.00078 (7) |
O(3) | 0.00863 (6) | 0.00590 (6) | 0.00636 (3) | 0.00109 (12) | 0.00462 (7) | 0.00178 (7) |
O(4) | 0.00968 (7) | 0.00306 (6) | 0.00598 (3) | 0.00049 (10) | 0.00173 (7) | 0.00017 (6) |
O(5) | 0.00862 (9) | 0.01230 (12) | 0.01352 (4) | −0.00078 (14) | 0.00545 (9) | −0.00228 (11) |
Experimental details
Crystal data | |
Chemical formula | H2Li2O5S |
Mr | 127.96 |
Crystal system, space group | Monoclinic, P21 |
Temperature (K) | 90 |
a, b, c (Å) | 5.4484 (2), 4.8339 (2), 8.1407 (2) |
β (°) | 107.191 (2) |
V (Å3) | 204.82 |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 0.68 |
Crystal size (mm) | 0.24 × 0.24 × 0.24 × 0.12 (radius) |
Data collection | |
Diffractometer | Enraf Nonius CAD-4 diffractometer |
Absorption correction | For a sphere Spherical absorption correction with JANA2000, V. Petricek and M. Dusek, (Institute of Physics, Praha, Czech Republic, 2000), The crystallographic computing system JANA2000 |
Tmin, Tmax | 0.901, 0.901 |
No. of measured, independent and observed [ > 3σ(I)] reflections | 7853, 3930, 3865 |
Rint | 0.028 |
(sin θ/λ)max (Å−1) | 1.200 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.014, 0.018, 5.18 |
No. of reflections | 3865 |
No. of parameters | 127 |
No. of restraints | 1 |
H-atom treatment | Only H-atom coordinates refined |
Δρmax, Δρmin (e Å−3) | ?, ? |
Absolute structure | Karppinen et al., 1986, J. Phys. Chem. 85, 5521-5227 |
Computer programs: Enraf Nonius CAD-4, JANA2000, MOLLYN.